N-(4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 817602
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1(C(CN(CC1)Cc1ccc(NC(=O)C)cc1)C)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)20-10-9-19(11-14(20)3)12-16-5-7-17(8-6-16)18-15(4)21/h5-8,13-14H,9-12H2,1-4H3,(H,18,21)
• InChIKey: BBWGUIMMFKDRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-{4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenyl}acetamide
• Synonyms: N-{4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0389034
• LogD (pH = 7.4): 0.5309588
• Log P: 2.1894305
• Molar Refractivity: 89.1 cm^3
• Polarizability: 34.116634 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.72
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4